2,5-Bis(hydroxymethyl)furan monoacetate

Details

• Internal ID: d35416fe-126b-447b-a69c-ee760eb6c269
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [5-(hydroxymethyl)furan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CC=C(O1)CO
• SMILES (Isomeric): CC(=O)OCC1=CC=C(O1)CO
• InChI: InChI=1S/C8H10O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-3,9H,4-5H2,1H3
• InChI Key: KUVRLCOEIGGESY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₄
• Molecular Weight: 170.16 g/mol
• Exact Mass: 170.05790880 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: -0.10

Synonyms

• CHEMBL499321
• SCHEMBL5856909

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.70%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.12%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.50%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.35%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12711087
• LOTUS: LTS0112702
• wikiData: Q105146380